3-(4-chlorophenyl)-4-(N-ethylanilino)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione

C24H27ClN2O3 — CID 110569924

IUPAC3-(4-chlorophenyl)-4-(N-ethylanilino)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
SMILESCCN(C1=C(c2ccc(Cl)cc2)C(=O)N(CCCOC(C)C)C1=O)c1ccccc1
InChIInChI=1S/C24H27ClN2O3/c1-4-26(20-9-6-5-7-10-20)22-21(18-11-13-19(25)14-12-18)23(28)27(24(22)29)15-8-16-30-17(2)3/h5-7,9-14,17H,4,8,15-16H2,1-3H3
InChIKeyWBODLEHEGXWEPS-UHFFFAOYSA-N
MW426.94 g/mol
LogP4.76
Rot. Bonds9

About 3-(4-chlorophenyl)-4-(N-ethylanilino)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione

3-(4-chlorophenyl)-4-(N-ethylanilino)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione (PubChem CID 110569924) has the molecular formula C24H27ClN2O3 and a molecular weight of 426.94 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-(N-ethylanilino)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-(N-ethylanilino)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
PubChem CID110569924
Molecular FormulaC24H27ClN2O3
Molecular Weight426.94 g/mol
Exact Mass426.17
IUPAC Name3-(4-chlorophenyl)-4-(N-ethylanilino)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
SMILESCCN(C1=C(c2ccc(Cl)cc2)C(=O)N(CCCOC(C)C)C1=O)c1ccccc1
InChIInChI=1S/C24H27ClN2O3/c1-4-26(20-9-6-5-7-10-20)22-21(18-11-13-19(25)14-12-18)23(28)27(24(22)29)15-8-16-30-17(2)3/h5-7,9-14,17H,4,8,15-16H2,1-3H3
InChIKeyWBODLEHEGXWEPS-UHFFFAOYSA-N
XLogP4.76
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.94
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-(N-ethylanilino)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-chlorophenyl)-4-(N-ethylanilino)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione (CID 110569924) is 3-(4-chlorophenyl)-4-(N-ethylanilino)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-4-(N-ethylanilino)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-chlorophenyl)-4-(N-ethylanilino)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione is CCN(C1=C(c2ccc(Cl)cc2)C(=O)N(CCCOC(C)C)C1=O)c1ccccc1.
What is the InChIKey of 3-(4-chlorophenyl)-4-(N-ethylanilino)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione?
The InChIKey is WBODLEHEGXWEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O3/c1-4-26(20-9-6-5-7-10-20)22-21(18-11-13-19(25)14-12-18)23(28)27(24(22)29)15-8-16-30-17(2)3/h5-7,9-14,17H,4,8,15-16H2,1-3H3.
What are the key properties of 3-(4-chlorophenyl)-4-(N-ethylanilino)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione?
3-(4-chlorophenyl)-4-(N-ethylanilino)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione has a molecular weight of 426.94 g/mol, XLogP of 4.76, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-(N-ethylanilino)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione is sourced from PubChem (CID 110569924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).